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Modifications to subfrctor activation #193

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Modifications to subfrctor activation #193

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17 changes: 11 additions & 6 deletions geometric/optimize.py
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Original file line number Diff line number Diff line change
Expand Up @@ -565,7 +565,8 @@ def evaluateStep(self):
# 2020-03-10: Step quality thresholds are hard-coded here.
colors = {}
if Quality > 0.75: step_state = StepState.Good
elif Quality > (0.5 if params.transition else 0.25): step_state = StepState.Okay
elif Converged_energy or (Quality > (0.5 if params.transition else 0.25)):
step_state = StepState.Okay
elif Quality > 0.0: step_state = StepState.Poor
else:
colors['energy'] = "\x1b[92m" if Converged_energy else "\x1b[91m"
Expand Down Expand Up @@ -634,6 +635,13 @@ def evaluateStep(self):
# if step_state in (StepState.Okay, StepState.Poor, StepState.Reject) and params.transition:
# logger.info("LPW: Recalculating Hessian\n")
# self.recalcHess = True
def activate_subfrctor():
if self.params.subfrctor == 1 and ((rms_displacement_noalign / rms_displacement) > self.lowq_tr_thre):
self.lowq_tr_count += 1
if self.lowq_tr_count == self.lowq_tr_limit :
logger.info("Poor-quality step dominated by net translation/rotation detected; ")
logger.info("will project out net forces and torques past this point.\n")

if step_state in (StepState.Poor, StepState.Reject):
new_trust = max(params.tmin, min(self.trust, self.cnorm)/2)
# if (Converged_grms or Converged_gmax) or (params.molcnv and Converged_molpro_gmax):
Expand All @@ -642,17 +650,14 @@ def evaluateStep(self):
self.trust = new_trust
# A poor quality step that is dominated by overall translation/rotation
# is a sign that projecting out the net force and torque may be needed
if self.params.subfrctor == 1 and ((rms_displacement_noalign / rms_displacement) > self.lowq_tr_thre):
self.lowq_tr_count += 1
if self.lowq_tr_count == self.lowq_tr_limit :
logger.info("Poor-quality step dominated by net translation/rotation detected; ")
logger.info("will project out net forces and torques past this point.\n")
activate_subfrctor()
elif step_state == StepState.Good:
new_trust = min(params.tmax, np.sqrt(2)*self.trust)
self.trustprint = "\x1b[92m+\x1b[0m" if new_trust > self.trust else "="
self.trust = new_trust
elif step_state == StepState.Okay:
self.trustprint = "="
if (Quality < (0.5 if params.transition else 0.25)): activate_subfrctor()

if step_state == StepState.Reject:
if hasattr(self, 'X_rj') and np.allclose(self.X_rj, self.X, atol=1e-6):
Expand Down
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